1-[(2,5-difluorophenyl)methyl]piperidin-4-amine

• ChemBase ID: 262102
• Molecular Formular: C12H16F2N2
• Molecular Mass: 226.2656464
• Monoisotopic Mass: 226.12815496
• SMILES: c1(CN2CCC(CC2)N)c(ccc(c1)F)F
• Canonical SMILES: NC1CCN(CC1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C12H16F2N2/c13-10-1-2-12(14)9(7-10)8-16-5-3-11(15)4-6-16/h1-2,7,11H,3-6,8,15H2
• InChIKey: VGGAGGFJRXHDCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,5-difluorophenyl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-[(2,5-difluorophenyl)methyl]piperidin-4-amine
• Synonyms: 1-[(2,5-difluorophenyl)methyl]piperidin-4-amine

Database IDs

• MDL Number: MFCD11048244
• PubChem SID: 164318012
• PubChem CID: 18001723

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4374707
• LogD (pH = 7.4): -1.3238872
• Log P: 1.4112242
• Molar Refractivity: 60.4153 cm^3
• Polarizability: 23.02765 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.468

Product Information

• Purity: 95%